2-Acetyl-6-nitrobenzoic acid

Base Information

• Chemical Name: 2-Acetyl-6-nitrobenzoic acid
• CAS No.: 13619-70-0
• Molecular Formula: C9H7NO5
• Molecular Weight: 209.158
• Hs Code.: 2918300090
• European Community (EC) Number: 808-670-3
• DSSTox Substance ID: DTXSID50466511
• Nikkaji Number: J81.653A
• Wikidata: Q82293087
• Mol file: 13619-70-0.mol

Synonyms:2-Acetyl-6-nitrobenzoic acid;13619-70-0;2-nitro-6-acetyl-benzoic acid;SCHEMBL1869653;DTXSID50466511;VWPOICRZRFJFMA-UHFFFAOYSA-N;EN300-94973

Chemical Property of 2-Acetyl-6-nitrobenzoic acid

Chemical Property:

• PSA: 100.19000
• LogP: 2.01880
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 209.03242232
• Heavy Atom Count: 15
• Complexity: 295

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O

Technology Process of 2-Acetyl-6-nitrobenzoic acid

There total 4 articles about 2-Acetyl-6-nitrobenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 88.8%

diethyl 2-(4-nitro-3-oxo-1,3-dihydrobenzo[c]furan-1-ylidene)malonate (30991-02-7) → 2-acetyl-6-nitrobenzoic acid (13619-70-0)

Guidance literature:

With L-valine hydrochloride; In water; toluene; at 90 ℃; for 6h;

DOI:10.1002/ps.304

Reference yield:

(2-methoxycarbonyl-3-nitro-benzoyl)-malonic acid diethyl ester (179678-21-8) → 2-acetyl-6-nitrobenzoic acid (13619-70-0)

Guidance literature:

With hydrogenchloride; In water; at 90 ℃;

DOI:10.1002/(SICI)1096-9063(199606)47:2<125::AID-PS394>3.0.CO;2-X

Reference yield:

(2-methoxycarbonyl-3-nitro-benzoyl)-malonic acid diethyl ester (179678-21-8) → 2-acetyl-6-nitrobenzoic acid (13619-70-0) + 2-acetyl-6-nitro-benzoic acid methyl ester (179678-22-9)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/jo01135a015

upstream raw materials:

(2-methoxycarbonyl-3-nitro-benzoyl)-malonic acid diethyl ester

diethyl 2-(4-nitro-3-oxo-1,3-dihydrobenzo[c]furan-1-ylidene)malonate

Downstream raw materials:

2-Amino-6-acetylbenzoic acid

2-acetyl-6-nitro-benzoic acid ethyl ester

2-acetyl-6-nitro-benzoic acid methyl ester

7-amino-3-methyl-2-benzofuran-1(3H)-one